PC-Compounds ::= { { id { id cid 52120476 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 13, 18, 22, 11, 12, 14, 13, 15, 16, 7, 18, 22, 9, 10, 13, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 18, 38, 39, 17, 40, 41, 20, 42, 43, 19, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52, 53, 23, 24, 25, 26, 54, 27, 55, 28, 56, 28, 57 }, order { single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -85305, 10, -4 }, { 33255, 10, -4 }, { -2783, 10, -3 }, { 3111, 10, -4 }, { 49374, 10, -4 }, { -21692, 10, -4 }, { -34, 10, -1 }, { 29482, 10, -4 }, { 19861, 10, -4 }, { 21756, 10, -4 }, { 10469, 10, -4 }, { 12311, 10, -4 }, { 37459, 10, -4 }, { -6199, 10, -4 }, { 53979, 10, -4 }, { 58092, 10, -4 }, { 6276, 10, -3 }, { -18481, 10, -4 }, { 6783, 10, -3 }, { 54464, 10, -4 }, { 77033, 10, -4 }, { -37192, 10, -4 }, { -488, 10, -2 }, { -58925, 10, -4 }, { -49966, 10, -4 }, { -70214, 10, -4 }, { -61254, 10, -4 }, { -71377, 10, -4 }, { 35884, 10, -4 }, { 13865, 10, -4 }, { 25195, 10, -4 }, { 28741, 10, -4 }, { 15813, 10, -4 }, { 16271, 10, -4 }, { 3523, 10, -4 }, { 6624, 10, -4 }, { 18154, 10, -4 }, { -9749, 10, -4 }, { -1437, 10, -4 }, { 5966, 10, -3 }, { 45645, 10, -4 }, { 68541, 10, -4 }, { 56988, 10, -4 }, { 57354, 10, -4 }, { 71372, 10, -4 }, { 5933, 10, -3 }, { 73252, 10, -4 }, { 55529, 10, -4 }, { 44096, 10, -4 }, { 60972, 10, -4 }, { 71824, 10, -4 }, { 80525, 10, -4 }, { 85804, 10, -4 }, { -58228, 10, -4 }, { -42291, 10, -4 }, { -78026, 10, -4 }, { -62031, 10, -4 } }, y { { 2346, 10, -3 }, { 25804, 10, -4 }, { -9991, 10, -4 }, { -9495, 10, -4 }, { 14741, 10, -4 }, { -24104, 10, -4 }, { -18796, 10, -4 }, { 2893, 10, -4 }, { 1814, 10, -4 }, { 2717, 10, -4 }, { -10158, 10, -4 }, { -9294, 10, -4 }, { 15511, 10, -4 }, { -20724, 10, -4 }, { 2332, 10, -4 }, { 26263, 10, -4 }, { -5915, 10, -4 }, { -18682, 10, -4 }, { -18794, 10, -4 }, { 3395, 10, -3 }, { -26501, 10, -4 }, { -10619, 10, -4 }, { -2397, 10, -4 }, { -2383, 10, -4 }, { 5584, 10, -4 }, { 5611, 10, -4 }, { 1358, 10, -3 }, { 13593, 10, -4 }, { -5947, 10, -4 }, { 10995, 10, -4 }, { 1003, 10, -4 }, { 2428, 10, -4 }, { 11875, 10, -4 }, { -19456, 10, -4 }, { -10022, 10, -4 }, { -8539, 10, -4 }, { -18579, 10, -4 }, { -21709, 10, -4 }, { -30272, 10, -4 }, { 492, 10, -3 }, { -3735, 10, -4 }, { 22993, 10, -4 }, { 32909, 10, -4 }, { -8374, 10, -4 }, { 134, 10, -4 }, { -25136, 10, -4 }, { -16404, 10, -4 }, { 27719, 10, -4 }, { 37455, 10, -4 }, { 42674, 10, -4 }, { -29294, 10, -4 }, { -35673, 10, -4 }, { -20526, 10, -4 }, { -8525, 10, -4 }, { 5843, 10, -4 }, { 5523, 10, -4 }, { 19751, 10, -4 } }, z { { 3052, 10, -4 }, { 9679, 10, -4 }, { 5303, 10, -4 }, { 7937, 10, -4 }, { -2892, 10, -4 }, { -10932, 10, -4 }, { -14315, 10, -4 }, { 5486, 10, -4 }, { -6331, 10, -4 }, { 18663, 10, -4 }, { -4765, 10, -4 }, { 19393, 10, -4 }, { 4329, 10, -4 }, { 9047, 10, -4 }, { -907, 10, -3 }, { -4797, 10, -4 }, { 284, 10, -4 }, { 582, 10, -4 }, { -6245, 10, -4 }, { -17334, 10, -4 }, { 3092, 10, -4 }, { -4556, 10, -4 }, { -272, 10, -3 }, { -12315, 10, -4 }, { 866, 10, -3 }, { -10531, 10, -4 }, { 10445, 10, -4 }, { 85, 10, -3 }, { 5751, 10, -4 }, { -708, 10, -3 }, { -15858, 10, -4 }, { 27118, 10, -4 }, { 19859, 10, -4 }, { -5469, 10, -4 }, { -13246, 10, -4 }, { 28742, 10, -4 }, { 19872, 10, -4 }, { 19395, 10, -4 }, { 6484, 10, -4 }, { -18095, 10, -4 }, { -12631, 10, -4 }, { -5086, 10, -4 }, { 3846, 10, -4 }, { 9495, 10, -4 }, { 3399, 10, -4 }, { -9012, 10, -4 }, { -15467, 10, -4 }, { -26272, 10, -4 }, { -16951, 10, -4 }, { -18473, 10, -4 }, { 12306, 10, -4 }, { -1751, 10, -4 }, { 5775, 10, -4 }, { -21261, 10, -4 }, { 16354, 10, -4 }, { -18089, 10, -4 }, { 1936, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B4B9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420741, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 13623530160356599715", "10190108 129 17313387768997762548", "10391435 84 11743542289652418165", "10554248 39 18273503368607571702", "10613725 11 18131069333578839946", "10669705 176 18413384346438285015", "10670039 82 18059572439485267705", "10675989 125 18260828233449978080", "11374522 175 18124034525136269662", "12144600 37 18260557752846533099", "13885169 86 17822858705152358549", "14257110 125 18342458119810726859", "14840074 17 18260264166552293893", "14931854 50 17560803213160514089", "15183329 4 18202570579175429254", "15188451 53 9079125444824263113", "15444296 9 18270402676913118180", "15475509 8 17385727976643121022", "15575132 122 18337103481025389157", "15684389 69 11314321558671259578", "15728490 51 8286186250110876888", "15840311 113 18040720281238928213", "18222031 100 14404919024233017730", "18335252 114 18412256225347508869", "190975 80 8142080962008341669", "19309040 13 17461745058128889038", "19315092 285 11743018866736644582", "19377110 9 10953457414503748746", "20567600 234 10952043456115910090", "20691028 202 18262237828220265149", "21585482 111 18118402840207293517", "22149856 69 12973874884542868684", "22864921 10 18117557332401882733", "23389318 12 13182748082839825088", "249057 3 18412826868004205574", "2838139 119 18273494572630710381", "3009799 131 15913607259460304874", "3472631 163 18343298189512216965", "38570 142 18333450937076920707", "4098825 35 18341335569430463515", "4144715 1 17824836769462131490", "45266715 3 13039182589703919468", "474113 269 17560246804779908126", "5223283 242 17749112158965774478", "5718773 13 10087644788942159173", "59682541 52 16558751191804560365", "59755656 520 18113336418842089139", "6126387 218 18130780154201050842", "6328613 192 18410858797413060140", "6443934 186 11169912788617698770", "9689198 14 17894918429588601321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 54643, 10, -2 }, { 2448, 10, -2 }, { 316, 10, -2 }, { 144, 10, -2 }, { 1421, 10, -2 }, { 141, 10, -2 }, { -19, 10, -2 }, { 978, 10, -2 }, { 396, 10, -2 }, { -451, 10, -2 }, { 68, 10, -2 }, { -4, 10, -2 }, { 8, 10, -2 }, { -213, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1124708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 23, 32, 27, 62, 9, 24, 86, 38, 64, 55, 61, 79, 17, 81, 40, 8, 19, 71, 41, 5, 80, 16, 58, 63, 52, 69, 66, 67, 43, 37, 12, 83, 75, 68, 35, 44, 57, 76, 20, 31, 36, 18, 29, 70, 7, 60, 65, 48, 13, 51, 26, 11, 22, 33, 50, 28, 42, 14, 84, 10, 6, 77, 54, 78, 72, 39, 82, 4, 85, 30, 46, 15, 34, 73, 49, 53, 2, 25, 74, 21, 47, 56, 3, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "11 0.27", "12 0.27", "13 0.57", "14 0.45", "15 0.3", "16 0.3", "18 0.3", "2 -0.57", "22 0.43", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.28", "4 -0.81", "5 -0.66", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.34", "7 -0.34", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 21 hydrophobe", "1 4 cation", "5 3 6 7 18 22 rings", "6 23 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }